methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

C25H36N4O3 — CID 78150227

About methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 78150227) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 78150227
• Molecular Formula: C25H36N4O3
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.28
• IUPAC Name: methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CC3CC(C(C)C)C(CNC(=O)CN(C)C)C=C3C)[nH]c2c1
• InChI: InChI=1S/C25H36N4O3/c1-15(2)20-10-18(16(3)9-19(20)13-26-24(30)14-29(4)5)12-23-27-21-8-7-17(25(31)32-6)11-22(21)28-23/h7-9,11,15,18-20H,10,12-14H2,1-6H3,(H,26,30)(H,27,28)
• InChIKey: BVSPYFPHTWEFLJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (CID 78150227) is methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CC3CC(C(C)C)C(CNC(=O)CN(C)C)C=C3C)[nH]c2c1.

What is the InChIKey of methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The InChIKey is BVSPYFPHTWEFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-15(2)20-10-18(16(3)9-19(20)13-26-24(30)14-29(4)5)12-23-27-21-8-7-17(25(31)32-6)11-22(21)28-23/h7-9,11,15,18-20H,10,12-14H2,1-6H3,(H,26,30)(H,27,28).

What are the key properties of methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 78150227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).